ABC+D: A time-independent coupled-channel quantum dynamics program for elastic and ro-vibrational inelastic scattering between atoms and triatomic molecules in full dimensionality
Abstract
We discuss the details of a time-independent quantum mechanical method and its implementation for full-dimensional non-reactive scattering between a closed-shell triatomic molecule and a closed-shell atom. By solving the time-independent Schrödinger equation within the coupled-channel framework using a log-derivative method, the state-to-state scattering matrix (S-matrix) can be determined for inelastic scattering involving both the rotational and vibrational modes of the molecule. Various approximations are also implemented. The ABC+D code provides an important platform for understanding an array of physical phenomena involving collisions between atoms and molecules.
Document Details
- Document Type
- Pub Defense Publication
- Publication Date
- Feb 03, 2023
- Source ID
- 10.1063/5.0137628
Entities
People
- Daiqian Xie
- Dongzheng Yang
- Hua Guo
- Shijie Chai
Organizations
- Nanjing University
- National Natural Science Foundation of China
- University of New Mexico